bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid

C30H35FN2O11 — CID 20840500

IUPACbis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2O3.2C4H4O4/c23-20-8-6-19(7-9-20)22(18-4-2-1-3-5-18)28-17-16-25-14-12-24(13-15-25)11-10-21(26)27;2*5-3(6)1-2-4(7)8/h1-9,22H,10-17H2,(H,26,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyGBKXTVMZPAEDSP-SPIKMXEPSA-N
MW618.61 g/mol
LogP2.45
Rot. Bonds13

About bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid

bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid (PubChem CID 20840500) has the molecular formula C30H35FN2O11 and a molecular weight of 618.61 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
PubChem CID20840500
Molecular FormulaC30H35FN2O11
Molecular Weight618.61 g/mol
Exact Mass618.22
IUPAC Namebis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2O3.2C4H4O4/c23-20-8-6-19(7-9-20)22(18-4-2-1-3-5-18)28-17-16-25-14-12-24(13-15-25)11-10-21(26)27;2*5-3(6)1-2-4(7)8/h1-9,22H,10-17H2,(H,26,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyGBKXTVMZPAEDSP-SPIKMXEPSA-N
XLogP2.45
TPSA202.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.61
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-(Bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
CID 198693
1-[2-[bis[4-(Trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride
CID 198692
3-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-yl)-1-phenyl-propan-1-ol
CID 401916
1-Piperazinepropionic acid, 4-(2-(diphenylmethoxy)ethyl)-, sodium salt, hemihydrate
CID 23693343
(1S)-3-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-ol
CID 10027543
(1R)-3-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-ol
CID 10096087
(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol;(E)-but-2-enedioic acid
CID 44367895
1-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine maleate
CID 25009462
3-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-yl]-1-(3-fluoro-phenyl)-propan-1-ol
CID 9868301
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol;(E)-but-2-enedioic acid
CID 44367793
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol;(E)-but-2-enedioic acid
CID 44367822
(2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylpropan-2-ol;(E)-but-2-enedioic acid
CID 44367852

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid (CID 20840500) is bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is GBKXTVMZPAEDSP-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H27FN2O3.2C4H4O4/c23-20-8-6-19(7-9-20)22(18-4-2-1-3-5-18)28-17-16-25-14-12-24(13-15-25)11-10-21(26)27;2*5-3(6)1-2-4(7)8/h1-9,22H,10-17H2,(H,26,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 618.61 g/mol, XLogP of 2.45, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);3-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 20840500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).